3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide

C11H15N5O2 — CID 171879435

IUPAC3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C(O)C(O)CCN=[N+]=[N-])c1
InChIInChI=1S/C11H15N5O2/c12-11(13)8-3-1-2-7(6-8)10(18)9(17)4-5-15-16-14/h1-3,6,9-10,17-18H,4-5H2,(H3,12,13)
InChIKeyLDMDIGYAKPBTRN-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.07
Rot. Bonds6

About 3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide

3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide (PubChem CID 171879435) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide
PubChem CID171879435
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C(O)C(O)CCN=[N+]=[N-])c1
InChIInChI=1S/C11H15N5O2/c12-11(13)8-3-1-2-7(6-8)10(18)9(17)4-5-15-16-14/h1-3,6,9-10,17-18H,4-5H2,(H3,12,13)
InChIKeyLDMDIGYAKPBTRN-UHFFFAOYSA-N
XLogP1.07
TPSA139.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide
CID 171891979
3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide
CID 171862004
4-azido-1-(3-bromophenyl)butane-1,2-diol
CID 171880515
methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate
CID 171895560
4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol
CID 171879992
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
1-(2-amino-4-pyridinyl)-4-azidobutane-1,2-diol
CID 171878924
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
3-(4,5-dimethylhexan-2-yl)benzenecarboximidamide
CID 142243155
methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate
CID 171880034
3-butan-2-ylbenzenecarboximidamide
CID 129164232
2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916

Frequently Asked Questions

What is the IUPAC name of 3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide?
The IUPAC name of 3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide (CID 171879435) is 3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide.
What is the SMILES notation for 3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide?
The canonical SMILES for 3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(C(O)C(O)CCN=[N+]=[N-])c1.
What is the InChIKey of 3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide?
The InChIKey is LDMDIGYAKPBTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c12-11(13)8-3-1-2-7(6-8)10(18)9(17)4-5-15-16-14/h1-3,6,9-10,17-18H,4-5H2,(H3,12,13).
What are the key properties of 3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide?
3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide has a molecular weight of 249.27 g/mol, XLogP of 1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide is sourced from PubChem (CID 171879435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).